Compound Detail
CHEMBL90795
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C#CCN(Cc1ccc2c(c1)C(=O)C[C@H](C)N2)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL90795 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ASNNGSVNOWENFH-CISYCMJJSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
477.5
MW (Da)
2.76
ALogP
6
HBA
4
HBD
136.0
PSA (Ų)
0.38
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.73
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL6137 | IC50 | 5.73 | 5.73 | 1880.0 | 1 |
| MOLT-4 CHEMBL614177 | IC50 | 5.35 | 5.35 | 4500.0 | 1 |
| Thymidylate synthase CHEMBL1952 | IC50 | 4.62 | 4.62 | 24000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | IC50 | = | 1880.0 | nM | 5.73 | Compound was evaluated for the inhibition of Escherichia coli Thymidylate Syntha... | 1895294 |
| MOLT-4 | IC50 | = | 4500.0 | nM | 5.35 | Compound was evaluated for inhibition of MTX influx into MOLT-4 cells | 1895294 |
| Thymidylate synthase | IC50 | = | 24000.0 | nM | 4.62 | Compound was evaluated for the inhibition of human Thymidylate Synthase | 1895294 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1895294 | 10.1021/jm00113a011 | Thymidylate synthase | 2 |
| 1895294 | 10.1021/jm00113a011 | Folylpolyglutamate synthase, mitochondrial | 2 |
| 1895294 | 10.1021/jm00113a011 | SW480 | 1 |
| 1895294 | 10.1021/jm00113a011 | MCF7 | 1 |
| 1895294 | 10.1021/jm00113a011 | MOLT-4 | 1 |
Data from ChEMBL 36 via Core Engine